6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C14H8Cl3F2NO2S — CID 177238534

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO2S/c1-6-2-3-8(15)12(11(6)16)23-9-4-10(14(17,18)19)20-13(22)7(9)5-21/h2-5H,1H3,(H,20,22)
InChIKeyIZMLJILUWGPSBI-UHFFFAOYSA-N
MW398.65 g/mol
LogP5.24
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177238534) has the molecular formula C14H8Cl3F2NO2S and a molecular weight of 398.65 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177238534
Molecular FormulaC14H8Cl3F2NO2S
Molecular Weight398.65 g/mol
Exact Mass396.93
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO2S/c1-6-2-3-8(15)12(11(6)16)23-9-4-10(14(17,18)19)20-13(22)7(9)5-21/h2-5H,1H3,(H,20,22)
InChIKeyIZMLJILUWGPSBI-UHFFFAOYSA-N
XLogP5.24
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177238534) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is IZMLJILUWGPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO2S/c1-6-2-3-8(15)12(11(6)16)23-9-4-10(14(17,18)19)20-13(22)7(9)5-21/h2-5H,1H3,(H,20,22).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 398.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177238534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).